N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

C22H25FN6O3 — CID 54698281

About N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54698281) has the molecular formula C22H25FN6O3 and a molecular weight of 440.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
• PubChem CID: 54698281
• Molecular Formula: C22H25FN6O3
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.20
• IUPAC Name: N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide
• SMILES: Cn1nccc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
• InChI: InChI=1S/C22H25FN6O3/c1-22(2)21-26-17(19(31)24-12-14-4-6-15(23)7-5-14)18(30)20(32)29(21)11-10-28(22)13-16-8-9-25-27(16)3/h4-9,30H,10-13H2,1-3H3,(H,24,31)
• InChIKey: MCYWXDDZAGMCPX-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54698281) is N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is Cn1nccc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

The InChIKey is MCYWXDDZAGMCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3/c1-22(2)21-26-17(19(31)24-12-14-4-6-15(23)7-5-14)18(30)20(32)29(21)11-10-28(22)13-16-8-9-25-27(16)3/h4-9,30H,10-13H2,1-3H3,(H,24,31).

What are the key properties of N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide?

N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-3-hydroxy-9,9-dimethyl-8-[(2-methylpyrazol-3-yl)methyl]-4-oxo-6,7-dihydropyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54698281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).